(1R,5S)-6-(3-methylbut-2-enyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H25N5O2 — CID 133114888

IUPAC(1R,5S)-6-(3-methylbut-2-enyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(c1ccc(-c3nc(C)no3)cn1)C2
InChIInChI=1S/C20H25N5O2/c1-13(2)8-9-25-17-6-4-16(20(25)26)11-24(12-17)18-7-5-15(10-21-18)19-22-14(3)23-27-19/h5,7-8,10,16-17H,4,6,9,11-12H2,1-3H3/t16-,17+/m1/s1
InChIKeyAATFJKQPASXBQN-SJORKVTESA-N
MW367.45 g/mol
LogP2.83
Rot. Bonds4

About (1R,5S)-6-(3-methylbut-2-enyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(3-methylbut-2-enyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133114888) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (1R,5S)-6-(3-methylbut-2-enyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-(3-methylbut-2-enyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133114888
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name(1R,5S)-6-(3-methylbut-2-enyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(c1ccc(-c3nc(C)no3)cn1)C2
InChIInChI=1S/C20H25N5O2/c1-13(2)8-9-25-17-6-4-16(20(25)26)11-24(12-17)18-7-5-15(10-21-18)19-22-14(3)23-27-19/h5,7-8,10,16-17H,4,6,9,11-12H2,1-3H3/t16-,17+/m1/s1
InChIKeyAATFJKQPASXBQN-SJORKVTESA-N
XLogP2.83
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,5S)-6-(3-methylbut-2-enyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(3-methylbut-2-enyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-(3-methylbut-2-enyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133114888) is (1R,5S)-6-(3-methylbut-2-enyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-(3-methylbut-2-enyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-(3-methylbut-2-enyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is CC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(c1ccc(-c3nc(C)no3)cn1)C2.
What is the InChIKey of (1R,5S)-6-(3-methylbut-2-enyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is AATFJKQPASXBQN-SJORKVTESA-N. The full InChI is InChI=1S/C20H25N5O2/c1-13(2)8-9-25-17-6-4-16(20(25)26)11-24(12-17)18-7-5-15(10-21-18)19-22-14(3)23-27-19/h5,7-8,10,16-17H,4,6,9,11-12H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of (1R,5S)-6-(3-methylbut-2-enyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-(3-methylbut-2-enyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 367.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(3-methylbut-2-enyl)-3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133114888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).